(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid

C29H30N2O8 — CID 155056287

IUPAC(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid
SMILESCC(C)COCCOC(=O)/C(C#N)=C/c1ccc(OCC(O)COc2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C29H30N2O8/c1-20(2)17-36-11-12-37-29(35)24(16-31)14-22-5-9-27(10-6-22)39-19-25(32)18-38-26-7-3-21(4-8-26)13-23(15-30)28(33)34/h3-10,13-14,20,25,32H,11-12,17-19H2,1-2H3,(H,33,34)/b23-13+,24-14+
InChIKeyKXHDSVRDMJADGT-RNIAWFEPSA-N
MW534.57 g/mol
LogP3.62
Rot. Bonds15

About (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid (PubChem CID 155056287) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid
PubChem CID155056287
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid
SMILESCC(C)COCCOC(=O)/C(C#N)=C/c1ccc(OCC(O)COc2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C29H30N2O8/c1-20(2)17-36-11-12-37-29(35)24(16-31)14-22-5-9-27(10-6-22)39-19-25(32)18-38-26-7-3-21(4-8-26)13-23(15-30)28(33)34/h3-10,13-14,20,25,32H,11-12,17-19H2,1-2H3,(H,33,34)/b23-13+,24-14+
InChIKeyKXHDSVRDMJADGT-RNIAWFEPSA-N
XLogP3.62
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 174348103
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007417
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 78905914
2-methoxyethyl (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 48836600
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid (CID 155056287) is (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid is CC(C)COCCOC(=O)/C(C#N)=C/c1ccc(OCC(O)COc2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid?
The InChIKey is KXHDSVRDMJADGT-RNIAWFEPSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-20(2)17-36-11-12-37-29(35)24(16-31)14-22-5-9-27(10-6-22)39-19-25(32)18-38-26-7-3-21(4-8-26)13-23(15-30)28(33)34/h3-10,13-14,20,25,32H,11-12,17-19H2,1-2H3,(H,33,34)/b23-13+,24-14+.
What are the key properties of (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid has a molecular weight of 534.57 g/mol, XLogP of 3.62, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155056287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).